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Magnesium in PDB 4ys7: Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A

Enzymatic activity of Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A

All present enzymatic activity of Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A:
3.1.4.17; 3.1.4.35;

Protein crystallography data

The structure of Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A, PDB code: 4ys7 was solved by D.F.Burdi, L.Herman, T.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 50.00 / 2.50
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 49.975, 81.630, 160.631, 90.00, 90.00, 90.00
R / Rfree (%) 23.4 / 32.1

Other elements in 4ys7:

The structure of Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A also contains other interesting chemical elements:

Zinc (Zn) 2 atoms

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A (pdb code 4ys7). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A, PDB code: 4ys7:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in 4ys7

Go back to Magnesium Binding Sites List in 4ys7
Magnesium binding site 1 out of 2 in the Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg802

b:29.9
occ:1.00
 OD1 A:ASP564 1.8 45.1 1.0
O A:HOH904 2.0 38.0 1.0
O A:HOH910 2.0 56.2 1.0
O A:HOH903 2.0 26.8 1.0
O A:HOH902 2.3 32.9 1.0
CG A:ASP564 3.0 48.8 1.0
OD2 A:ASP564 3.4 49.2 1.0
OE2 A:GLU592 3.4 54.6 1.0
NE2 A:HIS595 3.7 54.8 1.0
ZN A:ZN801 3.9 46.6 1.0
CD2 A:HIS595 4.1 54.1 1.0
O A:HIS563 4.2 45.8 1.0
CD2 A:HIS563 4.2 45.2 1.0
OG1 A:THR633 4.2 42.3 1.0
CB A:ASP564 4.3 47.8 1.0
OD2 A:ASP674 4.4 39.8 1.0
CD A:GLU592 4.4 53.6 1.0
CD2 A:HIS567 4.4 52.2 1.0
CD2 A:HIS525 4.5 47.6 1.0
NE2 A:HIS525 4.5 50.7 1.0
NE2 A:HIS563 4.6 46.9 1.0
CG A:GLU592 4.6 55.3 1.0
O A:THR633 4.6 45.3 1.0
CA A:ASP564 4.7 48.8 1.0
CB A:THR633 4.7 44.5 1.0
NE2 A:HIS567 4.8 53.2 1.0
CE1 A:HIS595 4.8 54.4 1.0

Magnesium binding site 2 out of 2 in 4ys7

Go back to Magnesium Binding Sites List in 4ys7
Magnesium binding site 2 out of 2 in the Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Co-Crystal Structure of 2-[2-(5,8-Dimethyl[1,2,4]Triazolo[1,5- A]Pyrazin-2-Yl)Ethyl]-3-Methyl-3H-Imidazo[4,5-F]Quinoline (Compound 39) with PDE10A within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Mg802

b:35.0
occ:1.00
 OD1 B:ASP564 1.8 41.7 1.0
O B:HOH908 1.9 41.1 1.0
O B:HOH912 1.9 41.7 1.0
O B:HOH909 2.0 22.8 1.0
O B:HOH903 2.0 36.8 1.0
O B:HOH906 2.0 35.1 1.0
CG B:ASP564 2.8 40.1 1.0
OD2 B:ASP564 3.1 36.1 1.0
O B:HOH911 3.6 50.9 1.0
ZN B:ZN801 3.7 43.4 1.0
OG1 B:THR633 4.0 43.9 1.0
NE2 B:HIS595 4.0 40.6 1.0
CD2 B:HIS563 4.1 37.1 1.0
OE2 B:GLU592 4.1 54.6 1.0
CB B:ASP564 4.2 41.0 1.0
O B:HIS563 4.2 42.3 1.0
CD2 B:HIS595 4.3 43.2 1.0
NE2 B:HIS563 4.3 39.9 1.0
O B:HOH910 4.3 38.8 1.0
O B:THR633 4.4 42.1 1.0
CD2 B:HIS567 4.5 44.1 1.0
OD2 B:ASP674 4.5 44.1 1.0
CD2 B:HIS525 4.5 43.7 1.0
NE2 B:HIS525 4.6 46.6 1.0
CA B:ASP564 4.6 41.9 1.0
NE2 B:HIS567 4.7 46.3 1.0
CB B:THR633 4.8 42.9 1.0
C B:HIS563 5.0 41.5 1.0
CD B:GLU592 5.0 55.2 1.0

Reference:

D.F.Burdi, J.E.Campbell, J.Wang, S.Zhao, H.Zhong, J.Wei, U.Campbell, L.Shao, L.Herman, P.Koch, P.G.Jones, M.C.Hewitt. Evolution and Synthesis of Novel Orally Bioavailable Inhibitors of PDE10A. Bioorg.Med.Chem.Lett. V. 25 1864 2015.
ISSN: ESSN 1464-3405
PubMed: 25863433
DOI: 10.1016/J.BMCL.2015.03.050
Page generated: Sat Sep 28 23:32:38 2024

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